(S)-4-Methoxy-3-(pyrrolidin-2-yl)benzoic acid hydrochloride

Introduction

CAS No. :	1391419-55-8	MDL No. :	MFCD12758985
Formula :	C22H45NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NXZFTRFYMBKBGP-PPHPATTJSA-N
M.W :	257.71	Pubchem ID :	127264632
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.85
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	10.4 mg/ml ; 0.0404 mol/l
Class :	Very soluble
Log S (Ali) :	-0.6
Solubility :	64.1 mg/ml ; 0.249 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.376 mg/ml ; 0.00146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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